PC-Compounds ::= { { id { id cid 16807913 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, element { s, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 18, 19, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 13, 17, 16, 38, 16, 20, 22, 25, 21, 17, 18, 36, 17, 20, 19, 21, 37, 18, 39, 40, 12, 13, 26, 27, 14, 28, 29, 16, 30, 15, 31, 32, 33, 34, 35, 19, 20, 22, 23, 24, 41, 25, 42, 43 }, order { single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 1, top 11, bottom 16, below 30, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 31498, 10, -4 }, { 55102, 10, -4 }, { 60035, 10, -4 }, { -12359, 10, -4 }, { -5245, 10, -3 }, { -24602, 10, -4 }, { 8791, 10, -4 }, { 8055, 10, -4 }, { -25503, 10, -4 }, { -10076, 10, -4 }, { 32954, 10, -4 }, { 38965, 10, -4 }, { 36852, 10, -4 }, { 34121, 10, -4 }, { 40148, 10, -4 }, { 51726, 10, -4 }, { 14435, 10, -4 }, { -4691, 10, -4 }, { -12075, 10, -4 }, { -5552, 10, -4 }, { -31254, 10, -4 }, { -45915, 10, -4 }, { -54837, 10, -4 }, { -67679, 10, -4 }, { -65689, 10, -4 }, { 22036, 10, -4 }, { 36162, 10, -4 }, { 36416, 10, -4 }, { 49901, 10, -4 }, { 31807, 10, -4 }, { 23198, 10, -4 }, { 36555, 10, -4 }, { 36343, 10, -4 }, { 37599, 10, -4 }, { 51054, 10, -4 }, { 14315, 10, -4 }, { -30997, 10, -4 }, { 64746, 10, -4 }, { -4028, 10, -4 }, { -19913, 10, -4 }, { -52435, 10, -4 }, { -77194, 10, -4 }, { -72295, 10, -4 } }, y { { 11545, 10, -4 }, { 17072, 10, -4 }, { 9631, 10, -4 }, { 2194, 10, -3 }, { -263, 10, -4 }, { -1365, 10, -4 }, { -116, 10, -3 }, { 16916, 10, -4 }, { 2034, 10, -4 }, { -14377, 10, -4 }, { -4723, 10, -4 }, { -17008, 10, -4 }, { 9034, 10, -4 }, { -30274, 10, -4 }, { -42515, 10, -4 }, { 11918, 10, -4 }, { 9055, 10, -4 }, { -4047, 10, -4 }, { 3718, 10, -4 }, { 14958, 10, -4 }, { -468, 10, -4 }, { -1666, 10, -4 }, { -4056, 10, -4 }, { -4125, 10, -4 }, { -1775, 10, -4 }, { -5721, 10, -4 }, { -502, 10, -3 }, { -16887, 10, -4 }, { -16586, 10, -4 }, { 16792, 10, -4 }, { -30823, 10, -4 }, { -3056, 10, -3 }, { -51667, 10, -4 }, { -42766, 10, -4 }, { -42495, 10, -4 }, { -7, 10, -1 }, { -697, 10, -4 }, { 18725, 10, -4 }, { -19861, 10, -4 }, { -16609, 10, -4 }, { -5565, 10, -4 }, { -5694, 10, -4 }, { -922, 10, -4 } }, z { { -12797, 10, -4 }, { 17683, 10, -4 }, { -3137, 10, -4 }, { 6639, 10, -4 }, { -5961, 10, -4 }, { 16153, 10, -4 }, { -17769, 10, -4 }, { -2561, 10, -4 }, { -6635, 10, -4 }, { -24084, 10, -4 }, { 10167, 10, -4 }, { 3164, 10, -4 }, { 4434, 10, -4 }, { 911, 10, -3 }, { 2386, 10, -4 }, { 5555, 10, -4 }, { -10667, 10, -4 }, { -16839, 10, -4 }, { -8565, 10, -4 }, { -839, 10, -4 }, { 5817, 10, -4 }, { 5869, 10, -4 }, { 16062, 10, -4 }, { 10112, 10, -4 }, { -3294, 10, -4 }, { 1044, 10, -3 }, { 20671, 10, -4 }, { -7491, 10, -4 }, { 3825, 10, -4 }, { 10331, 10, -4 }, { 8318, 10, -4 }, { 19797, 10, -4 }, { 7026, 10, -4 }, { -8256, 10, -4 }, { 3308, 10, -4 }, { -23944, 10, -4 }, { -14752, 10, -4 }, { 18388, 10, -4 }, { -30065, 10, -4 }, { -23298, 10, -4 }, { 2649, 10, -3 }, { 14983, 10, -4 }, { -11797, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "010077E900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 576875, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 76258, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "106641 1 17988362688422378737", "11796584 16 17240484732386061529", "12596602 18 17845936341643180642", "12892183 10 18410009901559175140", "13073987 5 18410579453415348889", "13533116 47 18411420579108997010", "13583140 156 18341330114747417155", "13685833 64 16153429476131107441", "14251764 30 17909558264031736350", "14429115 67 18334862671140977195", "14863182 85 18187369835670275534", "15183329 4 15502377812081179591", "15419008 42 17387951120102873535", "17492 89 18192710051581556018", "1813 80 15864075355687167583", "18335252 114 10447655651619545779", "19141452 34 16298669498813989625", "1979834 28 18261108587113033874", "20397935 70 18186526496728760843", "20567600 75 18041274388281603959", "20612939 158 8790881882949158775", "21033648 29 14979958017559546211", "21267235 1 13912323517286217533", "21279426 13 17896032149295162229", "21623969 137 17967811660684379938", "21641784 216 8574448542481758263", "23559900 14 17676501569732703869", "239999 70 17530686511427441090", "2838139 119 13326857707930238801", "3004659 81 16732708259208245044", "345986 75 17916863517595102800", "4072396 5 18060423487122802237", "4325135 7 15719393967116616484", "4340502 62 18260548960989480848", "5104073 3 18270691848751154945", "59755656 520 16917067780368658221", "86090 222 17749117651438331674" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46907, 10, -2 }, { 1547, 10, -2 }, { 269, 10, -2 }, { 169, 10, -2 }, { 1444, 10, -2 }, { 35, 10, -1 }, { -46, 10, -2 }, { 248, 10, -2 }, { 621, 10, -2 }, { -607, 10, -2 }, { 3, 10, -1 }, { 13, 10, -2 }, { 1, 10, -2 }, { 42, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 967508, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2691, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 62, 22, 86, 32, 61, 96, 85, 28, 93, 21, 38, 81, 92, 74, 59, 89, 57, 87, 90, 63, 77, 31, 47, 99, 30, 44, 56, 79, 33, 83, 51, 53, 48, 65, 91, 76, 68, 67, 66, 101, 73, 103, 64, 102, 80, 45, 84, 100, 88, 52, 27, 34, 42, 71, 94, 39, 37, 18, 3, 6, 19, 58, 82, 72, 16, 29, 69, 95, 55, 26, 11, 54, 49, 50, 15, 97, 46, 7, 24, 4, 35, 25, 13, 40, 41, 9, 17, 75, 20, 78, 14, 43, 36, 23, 5, 98, 10, 70, 2, 60, 12, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.37", "10 -0.9", "13 0.29", "16 0.66", "17 0.64", "18 0.2", "19 0.12", "2 -0.65", "20 0.77", "21 0.71", "22 0.05", "23 -0.15", "24 -0.15", "25 -0.01", "3 -0.57", "36 0.4", "37 0.37", "38 0.5", "39 0.4", "4 -0.57", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "5 -0.28", "6 -0.57", "7 -0.55", "8 -0.66", "9 -0.54" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 10 cation", "1 10 donor", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 donor", "3 2 3 16 anion", "5 1 11 12 13 14 hydrophobe", "5 5 22 23 24 25 rings", "6 7 8 17 18 19 20 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 18 } } }